Adsorption of organic substances on broken clay surfaces: A quantum chemical study. - Adélia J. A. Aquino; Daniel Tunega; Georg Haberhauer; Martin H. Gerzabek; Hans Lischka (J. Comput. Chem., 2003)

Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. - Hasan Pasalic; Adélia J. A. Aquino; Daniel Tunega; Georg Haberhauer; Martin H. Gerzabek; Herbert C. Georg; Tatiane F. Moraes; Kaline Coutinho; Sylvio Canuto; Hans Lischka (J. Comput. Chem., 2010)

Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principles. - Daniel Tunega; Ali Zaoui (J. Comput. Chem., 2011)

Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfaces. - Jerimiah A. Zamora; Armando de Rezende; Reed Nieman; Neil Vaz; Andrew R. Demko; Michelle L. Pantoya; Daniel Tunega; Adélia J. A. Aquino (J. Comput. Chem., 2024)

Theoretical Study on Adsorption of Halogenated Benzenes on Montmorillonites Modified With M(I)/M(II) Cations. - Daniel Tunega; Martin H. Gerzabek; Leonard Böhm (J. Comput. Chem., 2025)